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Molecule
3,4,5-Trifluoronitrobenzene
CAS: 66684-58-0 · C6H2F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66684-58-0
- Molecular Formula
- C6H2F3NO2
- Molecular Mass
- 177.08 g/mol
Identifiers
CAS Registry Number
66684-58-0
SMILES
O=[N+]([O-])c1cc(F)c(F)c(F)c1
InChI Key
PTTUMBGORBMNBN-UHFFFAOYSA-N
InChI
InChI=1S/C6H2F3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
Names and Synonyms
- 3,4,5-Trifluoronitrobenzene Synonym
- Benzene, 1,2,3-trifluoro-5-nitro- Synonym
- 1,2,3-Trifluoro-5-nitrobenzene Synonym
- 3,4,5-Trifluoronitrobenzene Synonym
- 3,4,5-Trifluoro-1-nitrobenzene Synonym
- 5-Nitro-1,2,3-trifluorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.08 g/mol | CAS Common Chemistry |
| 177.081 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(F)=C(F)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2F3NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=PTTUMBGORBMNBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4,5-Trifluoronitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.0121 | RDKit |
| Molar Refractivity | 32.970400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.003762964 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 177.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2F3NO2.
